2-(1-isothiocyanatoethyl)-1,4-dioxane

C7H11NO2S — CID 134523073

IUPAC2-(1-isothiocyanatoethyl)-1,4-dioxane
SMILESCC(N=C=S)C1COCCO1
InChIInChI=1S/C7H11NO2S/c1-6(8-5-11)7-4-9-2-3-10-7/h6-7H,2-4H2,1H3
InChIKeyUKQVFVKXKNMLSP-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds2

About 2-(1-isothiocyanatoethyl)-1,4-dioxane

2-(1-isothiocyanatoethyl)-1,4-dioxane (PubChem CID 134523073) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(1-isothiocyanatoethyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(1-isothiocyanatoethyl)-1,4-dioxane
PubChem CID134523073
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-(1-isothiocyanatoethyl)-1,4-dioxane
SMILESCC(N=C=S)C1COCCO1
InChIInChI=1S/C7H11NO2S/c1-6(8-5-11)7-4-9-2-3-10-7/h6-7H,2-4H2,1H3
InChIKeyUKQVFVKXKNMLSP-UHFFFAOYSA-N
XLogP0.89
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-isothiocyanatoethyl)-1,4-dioxane?
The IUPAC name of 2-(1-isothiocyanatoethyl)-1,4-dioxane (CID 134523073) is 2-(1-isothiocyanatoethyl)-1,4-dioxane.
What is the SMILES notation for 2-(1-isothiocyanatoethyl)-1,4-dioxane?
The canonical SMILES for 2-(1-isothiocyanatoethyl)-1,4-dioxane is CC(N=C=S)C1COCCO1.
What is the InChIKey of 2-(1-isothiocyanatoethyl)-1,4-dioxane?
The InChIKey is UKQVFVKXKNMLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-6(8-5-11)7-4-9-2-3-10-7/h6-7H,2-4H2,1H3.
What are the key properties of 2-(1-isothiocyanatoethyl)-1,4-dioxane?
2-(1-isothiocyanatoethyl)-1,4-dioxane has a molecular weight of 173.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isothiocyanatoethyl)-1,4-dioxane is sourced from PubChem (CID 134523073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).